MMsINC Database Search


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MMsINC code: MMs00463760

Type: Neutral
Formula: C₁₁H₂₀N₂O₃

SMILES:

OC(=O)C(NC(=O)C1NCCC1)C(CC)C

InChI:

InChI=1/C11H20N2O3/c1-3-7(2)9(11(15)16)13-10(14)8-5-4-6-12-8/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/t7-,8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.24 kcal/mol

Physical Properties
Molecular Weight: 228.292 g/mol	logS: -1.32424	SlogP: 0.3539	Reactive groups: 0

Topological Properties
Globularity: 0.0969228	Sterimol/B1: 2.54542	Sterimol/B2: 3.55926	Sterimol/B3: 3.56478
Sterimol/B4: 5.57687	Sterimol/L: 14.3504

Surface and Volume Properties
Accessible surface: 457.624	Positive charged surface: 335.971	Negative charged surface: 121.653	Volume: 227
Hydrophobic surface: 287.287	Hydrophilic surface: 170.337

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.